NMR Restraints Grid
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NMR Restraints Grid |
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Result table
| image | mrblock_id | pdb_id | bmrb_id | cing | stage | program | type | subtype | subsubtype |
|
|
583644 |
2mlm   |
19826 | cing | 4-filtered-FRED | Wattos | check | stereo assignment | distance |
data_2mlm
save_assign_stereo
_Stereo_assign_list.Sf_category stereo_assignments
_Stereo_assign_list.Triplet_count 114
_Stereo_assign_list.Swap_count 0
_Stereo_assign_list.Swap_percentage 0.0
_Stereo_assign_list.Deassign_count 0
_Stereo_assign_list.Deassign_percentage 0.0
_Stereo_assign_list.Model_count 20
_Stereo_assign_list.Total_e_low_states 0.415
_Stereo_assign_list.Total_e_high_states 0.415
_Stereo_assign_list.Crit_abs_e_diff 0.100
_Stereo_assign_list.Crit_rel_e_diff 0.000
_Stereo_assign_list.Crit_mdls_favor_pct 75.0
_Stereo_assign_list.Crit_sing_mdl_viol 1.000
_Stereo_assign_list.Crit_multi_mdl_viol 0.500
_Stereo_assign_list.Crit_multi_mdl_pct 50.0
_Stereo_assign_list.Details
;
Description of the tags in this list:
* 1 * NMR-STAR 3 administrative tag
* 2 * NMR-STAR 3 administrative tag
* 3 * NMR-STAR 3 administrative tag
* 4 * Number of triplets (atom-group pair and pseudo)
* 5 * Number of triplets that were swapped
* 6 * Percentage of triplets that were swapped
* 7 * Number of deassigned triplets
* 8 * Percentage of deassigned triplets
* 9 * Number of models in ensemble
* 10 * Energy of the states with the lower energies summed for all triplets (Ang.**2)
* 11 * Energy of the states with the higher energies summed for all triplets (Ang.**2)
* 12 * Item 9-8
* 13 * Criterium for swapping assignment on the absolute energy difference (Ang.**2)
* 14 * Criterium for swapping assignment on the relative energy difference (Ang.**2)
* 15 * Criterium for swapping assignment on the percentage of models favoring a swap
* 16 * Criterium for deassignment on a single model violation (Ang.)
* 17 * Criterium for deassignment on a multiple model violation (Ang.)
* 18 * Criterium for deassignment on a percentage of models
* 19 * this tag
Description of the tags in the table below:
* 1 * Chain identifier (can be absent if none defined)
* 2 * Residue number
* 3 * Residue name
* 4 * Name of pseudoatom representing the triplet
* 5 * Ordinal number of assignment (1 is assigned first)
* 6 * 'yes' if assignment state is swapped with respect to restraint file
* 7 * Percentage of models in which the assignment with the lowest
overall energy is favoured
* 8 * Percentage of difference between lowest and highest overall energy
with respect to the highest overall energy
* 9 * Difference between lowest and highest overall energy
* 10 * Energy of the highest overall energy state (Ang.**2)
* 11 * Energy of the lowest overall energy state (Ang.**2)
* 12 * Number of restraints involved with the triplet. The highest ranking
triplet on this number, is assigned first
* 13 * Number of restraints involved with the triplet that are ambiguous
besides the ambiguity from this triplet
* 14 * 'yes' if restraints included in this triplet are deassigned
* 15 * Maximum unaveraged violation before deassignment (Ang.)
* 16 * Number of violated restraints above threshold for a single model
before deassignment (given by Single_mdl_crit_count)
* 17 * Number of violated restraints above threshold for a multiple models
before deassignment (given by Multi_mdl_crit_count)
* 18 * NMR-STAR 3.0 administrative tag
* 19 * NMR-STAR 3.0 administrative tag
;
loop_
_Stereo_assign.Entity_assembly_ID
_Stereo_assign.Comp_index_ID
_Stereo_assign.Comp_ID
_Stereo_assign.Pseudo_Atom_ID
_Stereo_assign.Num
_Stereo_assign.Swapped
_Stereo_assign.Models_favoring_pct
_Stereo_assign.Energy_difference_pct
_Stereo_assign.Energy_difference
_Stereo_assign.Energy_high_state
_Stereo_assign.Energy_low_state
_Stereo_assign.Constraint_count
_Stereo_assign.Constraint_ambi_count
_Stereo_assign.Deassigned
_Stereo_assign.Violation_max
_Stereo_assign.Single_mdl_crit_count
_Stereo_assign.Multi_mdl_crit_count
1 5 PRO QD 58 no 100.0 0.0 0.000 0.002 0.002 4 0 no 0.120 0 0
1 6 GLN QE 114 no 100.0 0.0 0.000 0.000 0.000 2 0 no 0.040 0 0
1 7 ILE QG 113 no 100.0 0.0 0.000 0.000 0.000 2 0 no 0.000 0 0
1 9 LYS QB 57 no 100.0 0.0 0.000 0.018 0.018 4 0 no 0.162 0 0
1 9 LYS QG 112 no 100.0 0.0 0.000 0.000 0.000 2 0 no 0.011 0 0
1 10 ASP QB 111 no 100.0 0.0 0.000 0.001 0.001 2 0 no 0.093 0 0
1 11 LYS QB 26 no 100.0 0.0 0.000 0.001 0.001 6 4 no 0.062 0 0
1 12 SER QB 56 no 100.0 0.0 0.000 0.005 0.005 4 0 no 0.163 0 0
1 13 LYS QG 110 no 0.0 0.0 0.000 0.009 0.009 2 0 no 0.396 0 0
1 14 VAL QG 1 no 100.0 0.0 0.000 0.007 0.007 22 8 no 0.137 0 0
1 16 GLY QA 109 no 100.0 0.0 0.000 0.000 0.000 2 0 no 0.000 0 0
1 17 TYR QB 11 no 100.0 0.0 0.000 0.008 0.008 10 4 no 0.133 0 0
1 19 GLU QG 108 no 100.0 0.0 0.000 0.000 0.000 2 0 no 0.000 0 0
1 20 ILE QG 55 no 100.0 0.0 0.000 0.000 0.000 4 0 no 0.047 0 0
1 21 PRO QD 12 no 100.0 0.0 0.000 0.000 0.000 8 0 no 0.000 0 0
1 21 PRO QG 54 no 100.0 0.0 0.000 0.001 0.001 4 0 no 0.058 0 0
1 22 ASP QB 22 no 100.0 0.0 0.000 0.004 0.004 6 0 no 0.265 0 0
1 24 ASP QB 107 no 100.0 0.0 0.000 0.001 0.001 2 0 no 0.088 0 0
1 25 ILE QG 53 no 100.0 0.0 0.000 0.000 0.000 4 0 no 0.000 0 0
1 27 GLU QB 106 no 100.0 0.0 0.000 0.000 0.000 2 0 no 0.000 0 0
1 28 PRO QB 64 no 100.0 0.0 0.000 0.000 0.000 4 4 no 0.060 0 0
1 28 PRO QD 52 no 100.0 0.0 0.000 0.002 0.002 4 0 no 0.092 0 0
1 28 PRO QG 25 no 100.0 0.0 0.000 0.002 0.002 6 4 no 0.089 0 0
1 29 VAL QG 4 no 100.0 0.0 0.000 0.004 0.004 12 0 no 0.098 0 0
1 31 PRO QB 105 no 100.0 0.0 0.000 0.000 0.000 2 0 no 0.000 0 0
1 33 PRO QD 104 no 100.0 0.0 0.000 0.000 0.000 2 0 no 0.050 0 0
1 37 GLU QB 103 no 0.0 0.0 0.000 0.002 0.002 2 0 no 0.088 0 0
1 38 GLN QE 63 no 100.0 0.0 0.000 0.000 0.000 4 4 no 0.062 0 0
1 39 LEU QB 102 no 100.0 0.0 0.000 0.000 0.000 2 0 no 0.003 0 0
1 39 LEU QD 7 no 100.0 0.0 0.000 0.000 0.000 10 0 no 0.000 0 0
1 40 ASN QB 51 no 100.0 0.0 0.000 0.000 0.000 4 0 no 0.064 0 0
1 41 ARG QB 50 no 100.0 0.0 0.000 0.002 0.002 4 0 no 0.142 0 0
1 41 ARG QG 49 no 100.0 0.0 0.000 0.003 0.003 4 0 no 0.204 0 0
1 42 GLY QA 62 no 5.0 0.0 0.000 0.003 0.003 4 4 no 0.112 0 0
1 43 VAL QG 10 no 0.0 0.0 0.000 0.010 0.010 10 4 no 0.170 0 0
1 44 SER QB 48 no 100.0 0.0 0.000 0.000 0.000 4 0 no 0.088 0 0
1 45 PHE QB 47 no 100.0 0.0 0.000 0.000 0.000 4 0 no 0.000 0 0
1 47 GLU QG 101 no 100.0 0.0 0.000 0.003 0.003 2 0 no 0.165 0 0
1 49 ASN QD 100 no 100.0 0.0 0.000 0.008 0.008 2 0 no 0.242 0 0
1 51 SER QB 21 no 100.0 0.0 0.000 0.006 0.006 6 0 no 0.181 0 0
1 52 LEU QB 24 no 100.0 0.0 0.000 0.000 0.000 6 4 no 0.018 0 0
1 52 LEU QD 15 no 100.0 0.0 0.000 0.000 0.000 8 4 no 0.000 0 0
1 53 ASP QB 99 no 100.0 0.0 0.000 0.007 0.007 2 0 no 0.201 0 0
1 57 ILE QG 98 no 100.0 0.0 0.000 0.002 0.002 2 0 no 0.213 0 0
1 58 SER QB 46 no 100.0 0.0 0.000 0.000 0.000 4 0 no 0.000 0 0
1 59 ILE QG 45 no 100.0 0.0 0.000 0.000 0.000 4 0 no 0.023 0 0
1 61 GLY QA 61 no 100.0 0.0 0.000 0.008 0.008 4 4 no 0.170 0 0
1 65 ILE QG 97 no 100.0 0.0 0.000 0.000 0.000 2 0 no 0.000 0 0
1 66 ASP QB 96 no 100.0 0.0 0.000 0.000 0.000 2 0 no 0.000 0 0
1 67 ARG QB 95 no 100.0 0.0 0.000 0.001 0.001 2 0 no 0.075 0 0
1 68 PRO QB 94 no 100.0 0.0 0.000 0.001 0.001 2 0 no 0.053 0 0
1 68 PRO QD 44 no 100.0 0.0 0.000 0.000 0.000 4 0 no 0.000 0 0
1 69 ASN QB 93 no 100.0 0.0 0.000 0.003 0.003 2 0 no 0.161 0 0
1 70 TYR QB 92 no 100.0 0.0 0.000 0.000 0.000 2 0 no 0.084 0 0
1 71 GLN QB 91 no 100.0 0.0 0.000 0.000 0.000 2 0 no 0.000 0 0
1 71 GLN QE 60 no 5.0 0.0 0.000 0.003 0.003 4 4 no 0.112 0 0
1 72 PHE QB 90 no 100.0 0.0 0.000 0.000 0.000 2 0 no 0.004 0 0
1 74 ASN QB 43 no 100.0 0.0 0.000 0.011 0.011 4 0 no 0.175 0 0
1 74 ASN QD 6 no 100.0 0.0 0.000 0.000 0.000 10 0 no 0.014 0 0
1 75 LEU QB 89 no 100.0 0.0 0.000 0.000 0.000 2 0 no 0.000 0 0
1 75 LEU QD 2 no 0.0 0.0 0.000 0.015 0.015 18 0 no 0.186 0 0
1 76 LYS QB 42 no 100.0 0.0 0.000 0.000 0.000 4 0 no 0.000 0 0
1 76 LYS QG 41 no 100.0 0.0 0.000 0.004 0.004 4 0 no 0.123 0 0
1 79 LYS QB 40 no 100.0 0.0 0.000 0.005 0.005 4 0 no 0.152 0 0
1 80 LYS QG 39 no 100.0 0.0 0.000 0.000 0.000 4 0 no 0.000 0 0
1 81 GLY QA 38 no 100.0 0.0 0.000 0.013 0.013 4 0 no 0.191 0 0
1 82 SER QB 37 no 100.0 0.0 0.000 0.000 0.000 4 0 no 0.064 0 0
1 83 MET QB 88 no 100.0 0.0 0.000 0.000 0.000 2 0 no 0.056 0 0
1 83 MET QG 87 no 100.0 0.0 0.000 0.000 0.000 2 0 no 0.023 0 0
1 84 VAL QG 36 no 100.0 0.0 0.000 0.000 0.000 4 0 no 0.000 0 0
1 85 TYR QB 35 no 100.0 0.0 0.000 0.000 0.000 4 0 no 0.016 0 0
1 86 PHE QB 34 no 100.0 0.0 0.000 0.000 0.000 4 0 no 0.000 0 0
1 87 LYS QB 9 no 0.0 0.0 0.000 0.023 0.023 10 4 no 0.292 0 0
1 88 VAL QG 20 no 100.0 0.0 0.000 0.000 0.000 6 0 no 0.000 0 0
1 90 ASN QB 86 no 100.0 0.0 0.000 0.000 0.000 2 0 no 0.000 0 0
1 91 GLU QB 85 no 100.0 0.0 0.000 0.001 0.001 2 0 no 0.117 0 0
1 91 GLU QG 84 no 100.0 0.0 0.000 0.000 0.000 2 0 no 0.072 0 0
1 93 ARG QB 83 no 100.0 0.0 0.000 0.000 0.000 2 0 no 0.000 0 0
1 94 LYS QB 19 no 100.0 0.0 0.000 0.001 0.001 6 0 no 0.068 0 0
1 95 TYR QB 18 no 100.0 0.0 0.000 0.000 0.000 6 0 no 0.035 0 0
1 96 LYS QB 14 no 100.0 0.0 0.000 0.007 0.007 8 4 no 0.123 0 0
1 99 SER QB 82 no 100.0 0.0 0.000 0.000 0.000 2 0 no 0.000 0 0
1 100 ILE QG 33 no 100.0 0.0 0.000 0.000 0.000 4 0 no 0.022 0 0
1 101 ARG QB 81 no 100.0 0.0 0.000 0.010 0.010 2 0 no 0.153 0 0
1 101 ARG QG 80 no 100.0 0.0 0.000 0.001 0.001 2 0 no 0.081 0 0
1 103 VAL QG 79 no 100.0 0.0 0.000 0.000 0.000 2 0 no 0.000 0 0
1 107 ASP QB 78 no 100.0 0.0 0.000 0.002 0.002 2 0 no 0.172 0 0
1 108 VAL QG 32 no 0.0 0.0 0.000 0.074 0.074 4 0 no 0.648 0 3
1 109 GLU QB 77 no 0.0 0.0 0.000 0.001 0.001 2 0 no 0.101 0 0
1 110 VAL QG 76 no 100.0 0.0 0.000 0.000 0.000 2 0 no 0.000 0 0
1 111 LEU QB 75 no 100.0 0.0 0.000 0.001 0.001 2 0 no 0.104 0 0
1 111 LEU QD 74 no 0.0 0.0 0.000 0.001 0.001 2 0 no 0.100 0 0
1 114 GLN QE 31 no 0.0 0.0 0.000 0.003 0.003 4 0 no 0.253 0 0
1 117 LYS QB 73 no 100.0 0.0 0.000 0.003 0.003 2 0 no 0.156 0 0
1 117 LYS QG 30 no 100.0 0.0 0.000 0.012 0.012 4 0 no 0.341 0 0
1 118 ASP QB 72 no 100.0 0.0 0.000 0.005 0.005 2 0 no 0.138 0 0
1 119 LYS QB 71 no 100.0 0.0 0.000 0.000 0.000 2 0 no 0.054 0 0
1 119 LYS QG 70 no 100.0 0.0 0.000 0.003 0.003 2 0 no 0.135 0 0
1 120 GLN QE 59 no 100.0 0.0 0.000 0.000 0.000 4 4 no 0.017 0 0
1 121 LEU QD 5 no 100.0 0.0 0.000 0.000 0.000 10 0 no 0.080 0 0
1 123 LEU QB 69 no 100.0 0.0 0.000 0.000 0.000 2 0 no 0.029 0 0
1 123 LEU QD 17 no 100.0 0.0 0.000 0.011 0.011 6 0 no 0.180 0 0
1 128 ASP QB 29 no 100.0 0.0 0.000 0.005 0.005 4 0 no 0.192 0 0
1 130 ASN QB 68 no 100.0 0.0 0.000 0.000 0.000 2 0 no 0.000 0 0
1 130 ASN QD 67 no 100.0 0.0 0.000 0.002 0.002 2 0 no 0.189 0 0
1 132 LYS QB 16 no 100.0 0.0 0.000 0.001 0.001 6 0 no 0.080 0 0
1 135 VAL QG 8 no 95.0 0.0 0.000 0.017 0.017 10 4 no 0.119 0 0
1 137 GLU QG 23 no 0.0 0.0 0.000 0.006 0.006 6 4 no 0.148 0 0
1 140 LYS QE 66 no 100.0 0.0 0.000 0.000 0.000 2 0 no 0.013 0 0
1 141 ILE QG 65 no 0.0 0.0 0.000 0.020 0.020 2 0 no 0.288 0 0
1 143 VAL QG 13 no 100.0 0.0 0.000 0.000 0.000 8 4 no 0.017 0 0
1 146 GLU QG 28 no 100.0 0.0 0.000 0.000 0.000 4 0 no 0.000 0 0
1 147 VAL QG 3 no 5.0 0.0 0.000 0.025 0.025 14 4 no 0.189 0 0
1 148 LYS QB 27 no 100.0 0.0 0.000 0.000 0.000 4 0 no 0.030 0 0
stop_
save_
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